#!/usr/bin/python2
#  p4vasp is a GUI-program and a library for processing outputs of the
#  Vienna Ab-inition Simulation Package (VASP)
#  (see http://cms.mpi.univie.ac.at/vasp/Welcome.html)
#
#  Copyright (C) 2003  Orest Dubay <odubay@users.sourceforge.net>
#
#  This program is free software; you can redistribute it and/or modify
#  it under the terms of the GNU General Public License as published by
#  the Free Software Foundation; either version 2 of the License, or
#  (at your option) any later version.
#
#  This program is distributed in the hope that it will be useful,
#  but WITHOUT ANY WARRANTY; without even the implied warranty of
#  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#  GNU General Public License for more details.
#
#   You should have received a copy of the GNU General Public License
#  along with this program; if not, write to the Free Software
#  Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA

########################################################################
# DESCRIPTION:                                                         #
########################################################################
# Convert the initial structure from the vasprun.xml into              #
# a .xyz file format. Save as the initial.xyz.                         #
########################################################################

from p4vasp.SystemPM import *
s=XMLSystemPM('vasprun.xml')
p=s.INITIAL_STRUCTURE
p.setCarthesian()
name=s.NAME
if name is None:
    name=""
f=open("initial.xyz","w")
f.write("%d\n"%(len(p)))
f.write("%s\n"%(name))
for i in range(len(p)):
    f.write("%2s %+14.10f  %+14.10f  %+14.10f\n"%(p.getRecordForAtom(i).element,
    p[i][0],p[i][1],p[i][2]))
f.close()
